EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PS9357B4XH
EPA CompTox	DTXSID80863357

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PS9357B4XH

EPA CompTox

DTXSID80863357


InChI Key	PYUSHNKNPOHWEZ-YFKPBYRVSA-N
Smiles	CSCCC(C(=O)O)NC=O
InChI	InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1

InChI Key

PYUSHNKNPOHWEZ-YFKPBYRVSA-N

Smiles

CSCCC(C(=O)O)NC=O

InChI

InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1

Property Name	Value
Molecular Formula	C6H11N1O3S1
Molecular Weight	177.05
AlogP	0.78
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	69.89
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H11N1O3S1

Molecular Weight

177.05

AlogP

0.78

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

69.89

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	4289-98-9
NORMAN SUSDAT
FDA SRS	PS9357B4XH
PubChem	439750
ChemSpider	887.0

Resources

Reference

CAS NUMBER

4289-98-9

NORMAN SUSDAT

FDA SRS

PS9357B4XH

PubChem

439750

ChemSpider

887.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

N-FORMYLMETHIONINE

Structure

Physicochemical Descriptors

Cross References